首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >Crystal structure of (R)-6′-bromo-33-dimethyl-3′4′-di­hydro-2′H-spiro­cyclo­hexane-13′-124-benzo­thia­diazine 1′1′-dioxide
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Crystal structure of (R)-6′-bromo-33-dimethyl-3′4′-di­hydro-2′H-spiro­cyclo­hexane-13′-124-benzo­thia­diazine 1′1′-dioxide

机译:(R)-6-溴-33-二甲基-34-二氢-2H-螺环己烷-13-124-苯并噻二嗪 1的晶体结构 1-二氧化物

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摘要

In the title compound, C14H19BrN2O2S, the 1,2,4-thia­diazinane ring adopts an envelope conformation with the N atom (attached to the sulfonyl group) as the flap, while the cyclo­hexane ring adopts a chair conformation. The mean plane of the cyclo­hexane ring is almost normal to the benzene ring and the mean plane of the 1,2,4-thia­diazinane ring, making dihedral angles of 70.4 (2) and 71.43 (19)°, respectively. Furthermore, the dihedral angle between the benzene ring and the mean plane of the 1,2,4-thia­diazinane ring is 4.91 (18)°. The mol­ecular structure is stabilized by an intra­molecular C—H⋯O hydrogen bond, which encloses an S(6) ring motif. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds into chains along [10-1], forming a C(6) graph-set motif. These chains are inter­connected via C—H⋯π inter­actions, leading to chains along [-101], so finally forming sheets parallel to (010).
机译:在标题化合物C14H19BrN2O2S中,1,2,4-噻二氮杂烷环采用N原子(与磺酰基相连)作为外壳的包封构象,而环己烷环则采用椅子构象。环­己烷环的平均平面几乎垂直于苯环和1,2,4-噻th二嗪烷环的平均平面,二面角分别为70.4(2)和71.43(19)°。此外,苯环与1,2,4-噻二氮杂二环的平均平面之间的二面角为4.91°(18)°。分子结构通过分子内CHH = O氢键稳定,该氢键包围了S(6)环基序。在晶体中,分子通过N-H = O氢键沿[10-1]链接成链,形成C(6)图集主题。这些链通过CH-π相互作用相互连接,导致沿着[-101]的链,因此最终形成平行于(010)的薄片。

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